An impurity exact-diagonalization model places NdNiO2's NiO2 layers at a singlet-triplet crossover, with a cuprate-like singlet hole state and superexchange about ten times smaller than in cuprates.
Infinite-layer fluoro-nickelates as $d^9$ model materials
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abstract
We study theoretically the fluoro-nickelate series $A$NiF$_2$ ($A=$ Li, Na, K, Rb, Cs) in the tetragonal $P4/mmm$ infinite-layer structure. We use density functional theory to determine the structural parameters and the electronic band structure of these unprecedented compounds. Thus, we predict these materials as model $d^9$ systems where the Ni$^{1+}$ oxidation is realized and the low-energy physics is completely determined by the Ni-3$d$ bands only. Fluoro-nickelates of this class thus offer an ideal platform for the study of intriguing physics that emerges out of the special $d^9$ electronic configuration, notably high-temperature unconventional superconductivity.
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The critical nature of the Ni spin state in doped NdNiO$_2$
An impurity exact-diagonalization model places NdNiO2's NiO2 layers at a singlet-triplet crossover, with a cuprate-like singlet hole state and superexchange about ten times smaller than in cuprates.